In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/15:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-tridecanoyl-2-(9Z-pentadecenoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
LM ID
LMGL03013777
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
794.642440
Formula
C51H86O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
HORMYYXMVKQDLO-ULJCNFGFSA-N
InChi (Click to copy)
InChI=1S/C51H86O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24-25,27-28,32,35,48H,4-6,8-9,11-15,18,21-23,26,29-31,33-34,36-47H2,1-3H3/b10-7-,19-16-,20-17-,25-24-,28-27-,35-32-/t48-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 919.84
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 15.94
Molar Refractivity 243.66